4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline

C25H30ClN3 — CID 18998034

IUPAC4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3
InChIKeyHKHVWYMNGOELKD-UHFFFAOYSA-N
MW407.99 g/mol
LogP6.29
Rot. Bonds6

About 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline

4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline (PubChem CID 18998034) has the molecular formula C25H30ClN3 and a molecular weight of 407.99 g/mol. Its IUPAC name is 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
PubChem CID18998034
Molecular FormulaC25H30ClN3
Molecular Weight407.99 g/mol
Exact Mass407.21
IUPAC Name4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C
InChIInChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3
InChIKeyHKHVWYMNGOELKD-UHFFFAOYSA-N
XLogP6.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

(2-{4-[(2-Chloro-benzylamino)-methyl]-cyclohexyl}-ethyl)-(2-chloro-phenyl)-amine
CID 44398036
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CID 9882976
2-[(4-Chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144390
N-Alpha-(4-chlorophenyl)-N4,N4-dimethyltoluene-alpha,4-diamine
CID 292416
N-(2-Chlorophenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 23324799
N-[3-[4-(4-chlorophenyl)phenyl]propyl]-4-(piperidin-1-ylmethyl)aniline
CID 16745235
N-[1-(2-chlorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
CID 86294717
7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 90656155
2-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-4-[methyl-[2-(methylamino)ethyl]amino]benzonitrile
CID 156011203
2-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethylamino]benzonitrile
CID 156021438
2-[[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-[methyl-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]benzonitrile
CID 166633421
4,4'-[(4-Chlorophenyl)methanediyl]bis(n,n-dimethylaniline)
CID 239113

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The IUPAC name of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline (CID 18998034) is 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline is Cc1cc(N(C)C)ccc1C(Nc1ccccc1Cl)c1ccc(N(C)C)cc1C.
What is the InChIKey of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
The InChIKey is HKHVWYMNGOELKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3/c1-17-15-19(28(3)4)11-13-21(17)25(27-24-10-8-7-9-23(24)26)22-14-12-20(29(5)6)16-18(22)2/h7-16,25,27H,1-6H3.
What are the key properties of 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline?
4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline has a molecular weight of 407.99 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline is sourced from PubChem (CID 18998034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).